methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate

C13H18N4O2 — CID 70327195

IUPACmethyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate
SMILESCOC(=O)CN(CC(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)9-17(8-12(18)19-4)11-5-6-15-10(7-14)16-11/h5-6H,8-9H2,1-4H3
InChIKeyBKTZVHANWHYDJT-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.37
Rot. Bonds4

About methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate

methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate (PubChem CID 70327195) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate
PubChem CID70327195
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Namemethyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate
SMILESCOC(=O)CN(CC(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)9-17(8-12(18)19-4)11-5-6-15-10(7-14)16-11/h5-6H,8-9H2,1-4H3
InChIKeyBKTZVHANWHYDJT-UHFFFAOYSA-N
XLogP1.37
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate?
The IUPAC name of methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate (CID 70327195) is methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate is COC(=O)CN(CC(C)(C)C)c1ccnc(C#N)n1.
What is the InChIKey of methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate?
The InChIKey is BKTZVHANWHYDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)9-17(8-12(18)19-4)11-5-6-15-10(7-14)16-11/h5-6H,8-9H2,1-4H3.
What are the key properties of methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate?
methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate has a molecular weight of 262.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate is sourced from PubChem (CID 70327195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).